CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185779_t0 (100374)

Formula C₄₀H₅₀O₄

MW 594.83

InChIKey LXUQYKJMQWQSFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.09

logP 7.5916

PSA 77.76

MR 185.389

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.80155

PM7_Total_Energy_ev -6765.84843

PM7_Electronic_Energy_ev -62851.46621

PM7_Dipole_Debye 2.54602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.125

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 706.94

PM7_COSMO_Volue_cubic_ang 814.04

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.125

PM7_Energy_Gap_ev 7.107

PM7_Global_Hardness_ev 3.5535

PM7_Global_Softness_ev 0.28141269171239625

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -0.888375

PM7_Electrophilicity_ev 2.940567363163079

OPENEYE_Name (6~{S})-3-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(3~{S},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-6-hydroxy-2,4,4-trimethyl-cyclohex-2-en-1-one

SMILES C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C#CC1=C(C(C(CC1(C)C)O)O)C)C)C)C)C)C2=C(C(=O)C(CC2(C)C)O)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C#CC1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C#CC1=C(C)[C@H](O)[C@H](CC1(C)C)O)C

InChI 1/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-37,41-43H,25-26H2,1-10H3

InChI_3D 1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-/m0/s1

AuxInfo 1/0/N:36,35,34,33,32,31,39,40,37,38,11,10,13,12,19,18,15,14,17,16,4,3,2,1,25,24,23,22,21,20,8,7,6,5,28,27,26,9,30,29,44,43,42,41/E:(7,8)(9,10)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;d5;d6;s7;;w10;;;w12;w13;s12;s13;s10;s11;s3w16;s4w17;s14w18;s15w19;;;s8;s9s24;s25s26;s5s24;s6s25;s7;s8;s20;s21;s22;s23;s29;s29;s30;s30;d9;s26;s27;s28;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s42;s43;s44;/rC:-3.2493,-.8772,0;-11.8921,-12.8898,0;-4.1146,-1.3785,0;-11.0268,-12.3885,0;-1.735,0,0;-12.7574,-13.391,0;-.8675,-.4975,0;-12.7574,-14.391,0;;-7.5714,-6.3835,0;-7.57,-7.3835,0;-5.8437,-3.381,0;-9.2977,-10.386,0;-5.8423,-4.381,0;-9.2991,-9.386,0;-4.9784,-2.8797,0;-10.163,-10.8872,0;-6.7061,-5.8822,0;-8.4353,-7.8847,0;-4.9799,-1.8797,0;-10.1615,-11.8872,0;-6.7076,-4.8822,0;-8.4338,-8.8847,0;-.8675,1.5129,0;-14.5014,-13.3909,0;-13.6205,-14.8961,0;0,1.0052,0;-14.4925,-14.396,0;-1.735,1.0052,0;-13.6294,-12.8909,0;-.8675,-1.4975,0;-11.8899,-14.8885,0;-5.8466,-1.381,0;-9.2948,-12.386,0;-7.5743,-4.3835,0;-7.5671,-9.3835,0;-3.4578,.6979,0;-2.34,2.6473,0;-12.5058,-11.5493,0;-14.7529,-11.5492,0;.8653,-.5013,0;-14.7402,-16.241,0;.605,2.6473,0;-16.218,-14.1039,0;-8.0048,-6.1341,0;-7.1366,-7.6328,0;-6.2771,-3.1316,0;-8.8643,-10.6354,0;-5.4089,-4.6303,0;-9.7325,-9.1366,0;-4.545,-3.1291,0;-10.5963,-10.6379,0;-6.2727,-6.1316,0;-8.8686,-7.6354,0;-1.1896,1.8953,0;-.5454,1.8953,0;-14.6728,-12.9212,0;-14.9933,-13.4801,0;-13.2973,-15.2775,0;.4922,.9174,0;-14.6612,-14.8667,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.1387,-15.3223,0;-11.6412,-14.4548,0;-11.4562,-15.1373,0;-5.5972,-.9476,0;-6.096,-1.8143,0;-6.28,-1.1316,0;-9.5441,-12.8194,0;-9.0454,-11.9526,0;-8.8614,-12.6354,0;-7.3249,-3.9501,0;-7.8237,-4.8169,0;-8.0077,-4.1341,0;-7.8164,-9.8168,0;-7.3177,-8.9501,0;-7.1337,-9.6328,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-12.1224,-11.8703,0;-12.8891,-11.2283,0;-12.1847,-11.166,0;-14.3695,-11.2282,0;-15.1362,-11.8702,0;-15.0739,-11.1658,0;-14.5674,-16.7102,0;1.0977,2.7322,0;-16.5367,-14.4891,0;

Duplicates ChEBI185779_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t0.sdf

Formula	C₄₀H₅₀O₄
MW	594.83
InChIKey	LXUQYKJMQWQSFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.09
logP	7.5916
PSA	77.76
MR	185.389
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.80155
PM7_Total_Energy_ev	-6765.84843
PM7_Electronic_Energy_ev	-62851.46621
PM7_Dipole_Debye	2.54602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.125
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	706.94
PM7_COSMO_Volue_cubic_ang	814.04
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.125
PM7_Energy_Gap_ev	7.107
PM7_Global_Hardness_ev	3.5535
PM7_Global_Softness_ev	0.28141269171239625
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-0.888375
PM7_Electrophilicity_ev	2.940567363163079
OPENEYE_Name	(6~{S})-3-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E})-18-[(3~{S},4~{S})-3,4-dihydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-6-hydroxy-2,4,4-trimethyl-cyclohex-2-en-1-one
SMILES	C(#CC(=CC=CC(=CC=CC=C(C=CC=C(C#CC1=C(C(C(CC1(C)C)O)O)C)C)C)C)C)C2=C(C(=O)C(CC2(C)C)O)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C#CC1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C#CC1=C(C)[C@H](O)[C@H](CC1(C)C)O)C
InChI	1/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-37,41-43H,25-26H2,1-10H3
InChI_3D	1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37-/m0/s1
AuxInfo	1/0/N:36,35,34,33,32,31,39,40,37,38,11,10,13,12,19,18,15,14,17,16,4,3,2,1,25,24,23,22,21,20,8,7,6,5,28,27,26,9,30,29,44,43,42,41/E:(7,8)(9,10)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s1;s2;d5;d6;s7;;w10;;;w12;w13;s12;s13;s10;s11;s3w16;s4w17;s14w18;s15w19;;;s8;s9s24;s25s26;s5s24;s6s25;s7;s8;s20;s21;s22;s23;s29;s29;s30;s30;d9;s26;s27;s28;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s24;s24;s25;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s42;s43;s44;/rC:-3.2493,-.8772,0;-11.8921,-12.8898,0;-4.1146,-1.3785,0;-11.0268,-12.3885,0;-1.735,0,0;-12.7574,-13.391,0;-.8675,-.4975,0;-12.7574,-14.391,0;;-7.5714,-6.3835,0;-7.57,-7.3835,0;-5.8437,-3.381,0;-9.2977,-10.386,0;-5.8423,-4.381,0;-9.2991,-9.386,0;-4.9784,-2.8797,0;-10.163,-10.8872,0;-6.7061,-5.8822,0;-8.4353,-7.8847,0;-4.9799,-1.8797,0;-10.1615,-11.8872,0;-6.7076,-4.8822,0;-8.4338,-8.8847,0;-.8675,1.5129,0;-14.5014,-13.3909,0;-13.6205,-14.8961,0;0,1.0052,0;-14.4925,-14.396,0;-1.735,1.0052,0;-13.6294,-12.8909,0;-.8675,-1.4975,0;-11.8899,-14.8885,0;-5.8466,-1.381,0;-9.2948,-12.386,0;-7.5743,-4.3835,0;-7.5671,-9.3835,0;-3.4578,.6979,0;-2.34,2.6473,0;-12.5058,-11.5493,0;-14.7529,-11.5492,0;.8653,-.5013,0;-14.7402,-16.241,0;.605,2.6473,0;-16.218,-14.1039,0;-8.0048,-6.1341,0;-7.1366,-7.6328,0;-6.2771,-3.1316,0;-8.8643,-10.6354,0;-5.4089,-4.6303,0;-9.7325,-9.1366,0;-4.545,-3.1291,0;-10.5963,-10.6379,0;-6.2727,-6.1316,0;-8.8686,-7.6354,0;-1.1896,1.8953,0;-.5454,1.8953,0;-14.6728,-12.9212,0;-14.9933,-13.4801,0;-13.2973,-15.2775,0;.4922,.9174,0;-14.6612,-14.8667,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-12.1387,-15.3223,0;-11.6412,-14.4548,0;-11.4562,-15.1373,0;-5.5972,-.9476,0;-6.096,-1.8143,0;-6.28,-1.1316,0;-9.5441,-12.8194,0;-9.0454,-11.9526,0;-8.8614,-12.6354,0;-7.3249,-3.9501,0;-7.8237,-4.8169,0;-8.0077,-4.1341,0;-7.8164,-9.8168,0;-7.3177,-8.9501,0;-7.1337,-9.6328,0;-3.5456,1.1902,0;-3.37,.2057,0;-3.95,.6101,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-12.1224,-11.8703,0;-12.8891,-11.2283,0;-12.1847,-11.166,0;-14.3695,-11.2282,0;-15.1362,-11.8702,0;-15.0739,-11.1658,0;-14.5674,-16.7102,0;1.0977,2.7322,0;-16.5367,-14.4891,0;
Duplicates	ChEBI185779_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185779_t0.sdf